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DOE OSTI2020

Materials Data on Ca5(CuO2)6 by Materials Project

Ca5(CuO2)6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.41 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.42 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.57 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.83 Å. There are eight inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.01 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.92 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.99 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.89 Å) Cu–O bond length. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Cu–O bond length. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.90 Å) and three longer (1.91 Å) Cu–O bond length. In the seventh Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.99 Å. In the eighth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.89 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Cu+2.33+ atoms. In the second O2- site, O2- is bonded to three Ca2+ and two Cu+2.33+ atoms to form distorted OCa3Cu2 trigonal bipyramids that share corners with three OCa3Cu2 square pyramids, a cornercorner with one OCa3Cu2 trigonal bipyramid, a cornercorner with one OCa2Cu2 trigonal pyramid, an edgeedge with one OCa3Cu2 square pyramid, an edgeedge with one OCa3Cu2 trigonal bipyramid, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Cu+2.33+ atoms to form distorted OCa2Cu2 trigonal pyramids that share a cornercorner with one OCa3Cu2 square pyramid, a cornercorner with one OCa3Cu2 trigonal bipyramid, a cornercorner with one OCa2Cu2 trigonal pyramid, an edgeedge with one OCa3Cu2 trigonal bipyramid, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded to three Ca2+ and two Cu+2.33+ atoms to form distorted OCa3Cu2 trigonal bipyramids that share corners with three OCa3Cu2 square pyramids, a cornercorner with one OCa3Cu2 trigonal bipyramid, a cornercorner with one OCa2Cu2 trigonal pyramid, an edgeedge with one OCa3Cu2 square pyramid, an edgeedge with one OCa3Cu2 trigonal bipyramid, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the sixth O2- site, O2- is bonded to two Ca2+ and two equivalent Cu+2.33+ atoms to form distorted OCa2Cu2 trigonal pyramids that share a cornercorner with one OCa3Cu2 square pyramid, a cornercorner with one OCa3Cu2 trigonal bipyramid, a cornercorner with one OCa2Cu2 trigonal pyramid, an edgeedge with one OCa3Cu2 trigonal bipyramid, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the seventh O2- site, O2- is bonded to three Ca2+ and two equivalent Cu+2.33+ atoms to form distorted OCa3Cu2 square pyramids that share corners with three OCa3Cu2 trigonal bipyramids, a cornercorner with one OCa2Cu2 trigonal pyramid, edges with two OCa3Cu2 square pyramids, and an edgeedge with one OCa3Cu2 trigonal bipyramid. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Cu+2.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Cu+2.33+ atoms. In the tenth O2- site, O2- is bonded to three Ca2+ and two equivalent Cu+2.33+ atoms to form distorted OCa3Cu2 square pyramids that share corners with three OCa3Cu2 trigonal bipyramids, a cornercorner with one OCa2Cu2 trigonal pyramid, edges with two OCa3Cu2 square pyramids, and an edgeedge with one OCa3Cu2 trigonal bipyramid. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Cu+2.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCuO2 by Materials Project

CaCuO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.52 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CuO3 by Materials Project

Ca2CuO3 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two CuO ribbons oriented in the (0, 1, 0) direction and two CaO sheets oriented in the (0, 0, 1) direction. In each CuO ribbon, Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.69 Å. O2- is bonded in a linear geometry to two equivalent Cu2+ atoms. In each CaO sheet, Ca2+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing CaO5 square pyramids. There are one shorter (2.35 Å) and four longer (2.37 Å) Ca–O bond lengths. O2- is bonded to five equivalent Ca2+ atoms to form a mixture of corner and edge-sharing OCa5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCuO2 by Materials Project

CaCuO2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.72 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two Cu2+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 62°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Cu2+ atoms. In the third O2- site, O2- is bonded to four Ca2+ and two Cu2+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 62°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CuO3 by Materials Project

Ca2CuO3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form a mixture of distorted corner, edge, and face-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.32–2.53 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.96 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form OCa4Cu2 octahedra that share corners with fourteen OCa4Cu2 octahedra, edges with two equivalent OCa4Cu2 octahedra, and faces with four equivalent OCa5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to five equivalent Ca2+ and one Cu2+ atom to form OCa5Cu octahedra that share corners with eleven OCa4Cu2 octahedra, edges with eight equivalent OCa5Cu octahedra, and faces with two equivalent OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu2O3 by Materials Project

CaCu2O3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ca–O bond distances ranging from 2.25–2.54 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Cu2+ atoms to form distorted OCa2Cu3 trigonal bipyramids that share corners with three equivalent OCa2Cu2 tetrahedra, corners with six equivalent OCa2Cu3 trigonal bipyramids, edges with two equivalent OCa2Cu2 tetrahedra, and edges with three equivalent OCa2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cu2+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with two equivalent OCa2Cu2 tetrahedra, corners with six equivalent OCa2Cu3 trigonal bipyramids, and edges with four equivalent OCa2Cu3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CuO)2 by Materials Project

CaCu2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.27 Å) and four longer (2.67 Å) Ca–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. O2- is bonded to three equivalent Ca2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing OCa3Cu2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca19(Cu12O23)2 by Materials Project

Ca19(Cu12O23)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.38 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.86 Å. In the third Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.60 Å. In the fourth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.43 Å. In the fifth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.40 Å. In the sixth Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.49 Å. In the seventh Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.95 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.64 Å. In the ninth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.47 Å. In the tenth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.44 Å. In the eleventh Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.65 Å. In the twelfth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.64 Å. In the thirteenth Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.44 Å. In the fourteenth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.41 Å. In the fifteenth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. In the sixteenth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.64 Å. In the seventeenth Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.97 Å. In the eighteenth Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.50 Å. In the nineteenth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.38 Å. There are twenty-four inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.02 Å. In the second Cu site, Cu is bonded in a T-shaped geometry to three O atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.02 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.88 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.02 Å. In the fifth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. In the sixth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.92 Å. In the seventh Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.88 Å. In the eighth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.96 Å. In the ninth Cu site, Cu is bonded in a T-shaped geometry to three O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.06 Å. In the tenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.90 Å. In the eleventh Cu site, Cu is bonded in a T-shaped geometry to three O atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.98 Å. In the twelfth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is three shorter (1.91 Å) and one longer (1.92 Å) Cu–O bond length. In the thirteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. In the fourteenth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.00 Å. In the fifteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. In the sixteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. In the seventeenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.90 Å. In the eighteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is three shorter (1.90 Å) and one longer (1.91 Å) Cu–O bond length. In the nineteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.94 Å. In the twentieth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.01 Å. In the twenty-first Cu site, Cu is bonded in a T-shaped geometry to three O atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.05 Å. In the twenty-second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. In the twenty-third Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.94 Å. In the twenty-fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. There are forty-six inequivalent O sites. In the first O site, O is bonded to two Ca and two Cu atoms to form OCa2Cu2 tetrahedra that share a cornercorner with one OCa3Cu2 square pyramid, a cornercorner with one OCa2Cu2 tetrahedra, corners with two equivalent OCa3Cu2 trigonal bipyramids, and an edgeedge with one OCa3Cu2 square pyramid. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Cu atoms. In the third O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the fifth O site, O is bonded to three Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa3Cu2 square pyramids. In the sixth O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 trigonal bipyramids that share corners with four OCa3Cu2 square pyramids, a cornercorner with one OCa2Cu2 tetrahedra, an edgeedge with one OCa3Cu2 square pyramid, and an edgeedge with one OCa3Cu2 trigonal bipyramid. In the seventh O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the eighth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Ca and two Cu atoms. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to two Ca and two Cu atoms. In the eleventh O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Ca and two Cu atoms. In the thirteenth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the fourteenth O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 trigonal bipyramids that share a cornercorner with one OCa3Cu2 square pyramid, corners with two equivalent OCa2Cu2 tetrahedra, and edges with two OCa3Cu2 square pyramids. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the sixteenth O site, O is bonded to three Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa3Cu2 trigonal bipyramids. In the seventeenth O site, O is bonded to three Ca and two Cu atoms to form OCa3Cu2 square pyramids that share corners with three OCa3Cu2 trigonal bipyramids, edges with two OCa3Cu2 square pyramids, an edgeedge with one OCa2Cu2 tetrahedra, and an edgeedge with one OCa3Cu2 trigonal bipyramid. In the eighteenth O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the nineteenth O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 square pyramids that share corners with four OCa3Cu2 square pyramids, corners with two equivalent OCa2Cu2 tetrahedra, and edges with three OCa3Cu2 square pyramids. In the twentieth O site, O is bonded to two Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 tetrahedra. In the twenty-first O site, O is bonded to two Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 tetrahedra. In the twenty-second O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the twenty-third O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the twenty-fourth O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the twenty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the twenty-sixth O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 square pyramids that share a cornercorner with one OCa3Cu2 square pyramid, a cornercorner with one OCa3Cu2 trigonal bipyramid, an edgeedge with one OCa3Cu2 square pyramid, an edgeedge with one OCa2Cu2 tetrahedra, and an edgeedge with one OCa3Cu2 trigonal bipyramid. In the twenty-seventh O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 square pyramids that share corners with three OCa3Cu2 square pyramids, an edgeedge with one OCa3Cu2 square pyramid, an edgeedge with one OCa2Cu2 tetrahedra, and edges with two OCa3Cu2 trigonal bipyramids. In the twenty-eighth O site, O is bonded to three Ca and two Cu atoms to form OCa3Cu2 square pyramids that share corners with three OCa3Cu2 square pyramids, corners with two OCa2Cu2 tetrahedra, corners with two equivalent OCa3Cu2 trigonal bipyramids, and edges with three OCa3Cu2 square pyramids. In the twenty-ninth O site, O is bonded to three Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa3Cu2 trigonal bipyramids. In the thirtieth O site, O is bonded in a 4-coordinate geometry to three Ca and two Cu atoms. In the thirty-first O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 square pyramids that share corners with four OCa3Cu2 square pyramids, edges with two OCa3Cu2 square pyramids,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(CuO3)2 by Materials Project

Ca3Cu2O6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.57 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.61 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 hexagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.36–2.50 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.95 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and two equivalent Cu3+ atoms to form distorted OCa3Cu2 trigonal bipyramids that share a cornercorner with one OCa5Cu octahedra, corners with four equivalent OCa4Cu square pyramids, corners with three OCa3Cu2 trigonal bipyramids, an edgeedge with one OCa3Cu2 trigonal bipyramid, and faces with two equivalent OCa5Cu octahedra. The corner-sharing octahedral tilt angles are 39°. In the second O2- site, O2- is bonded to three Ca2+ and two equivalent Cu3+ atoms to form distorted OCa3Cu2 trigonal bipyramids that share corners with five equivalent OCa5Cu octahedra, corners with three OCa3Cu2 trigonal bipyramids, an edgeedge with one OCa3Cu2 trigonal bipyramid, and faces with two equivalent OCa4Cu square pyramids. The corner-sharing octahedra tilt angles range from 39–64°. In the third O2- site, O2- is bonded to four Ca2+ and one Cu3+ atom to form distorted OCa4Cu square pyramids that share corners with four equivalent OCa5Cu octahedra, corners with four equivalent OCa3Cu2 trigonal bipyramids, edges with two equivalent OCa5Cu octahedra, edges with two equivalent OCa4Cu square pyramids, and faces with two equivalent OCa3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–6°. In the fourth O2- site, O2- is bonded to five Ca2+ and one Cu3+ atom to form distorted OCa5Cu octahedra that share corners with four equivalent OCa4Cu square pyramids, corners with six OCa3Cu2 trigonal bipyramids, edges with two equivalent OCa5Cu octahedra, edges with two equivalent OCa4Cu square pyramids, and faces with two equivalent OCa3Cu2 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCuO2 by Materials Project

CaCuO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, a cornercorner with one CuO5 square pyramid, and edges with seven CaO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ca–O bond distances ranging from 2.26–2.51 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, edges with seven CaO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ca–O bond distances ranging from 2.26–2.51 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, edges with seven CaO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ca–O bond distances ranging from 2.26–2.47 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent CuO5 square pyramids, edges with seven CaO6 octahedra, and an edgeedge with one CuO5 square pyramid. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ca–O bond distances ranging from 2.26–2.47 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.04 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.78 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three CaO6 octahedra, edges with five CaO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Cu–O bond distances ranging from 1.94–2.77 Å. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and four Cu2+ atoms to form OCaCu4 square pyramids that share corners with seven OCa3Cu2 square pyramids and edges with four OCaCu4 square pyramids. In the second O2- site, O2- is bonded to three Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OCa3Cu2 square pyramids. In the third O2- site, O2- is bonded to three Ca2+ and two equivalent Cu2+ atoms to form OCa3Cu2 square pyramids that share corners with five OCaCu4 square pyramids and edges with seven OCa3Cu2 square pyramids. In the fourth O2- site, O2- is bonded to one Ca2+ and four Cu2+ atoms to form a mixture of edge and corner-sharing OCaCu4 square pyramids. In the fifth O2- site, O2- is bonded to three Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OCa3Cu2 square pyramids. In the sixth O2- site, O2- is bonded to five Ca2+ and one Cu2+ atom to form distorted OCa5Cu square pyramids that share corners with five OCaCu4 square pyramids and edges with ten OCa3Cu2 square pyramids. In the seventh O2- site, O2- is bonded to three Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OCa3Cu2 square pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Ca2+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CuO2)2 by Materials Project

Ca(CuO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.48 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Cu–O bond distances ranging from 1.99–2.05 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Cu–O bond distances ranging from 1.97–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three equivalent Cu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Cu3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CuO2)2 by Materials Project

Ca(CuO2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.83 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO6 octahedra and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cu–O bond distances ranging from 1.91–2.06 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO5 square pyramids and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.05 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO5 square pyramids and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.06 Å. In the fourth Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO6 octahedra and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cu–O bond distances ranging from 1.91–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Cu3+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Cu3+ atoms to form distorted OCaCu3 trigonal pyramids that share corners with two equivalent OCa2Cu3 square pyramids, corners with two equivalent OCaCu3 trigonal pyramids, and edges with three OCa2Cu3 square pyramids. In the third O2- site, O2- is bonded to one Ca2+ and three Cu3+ atoms to form distorted OCaCu3 trigonal pyramids that share corners with two equivalent OCa2Cu3 square pyramids, corners with two equivalent OCaCu3 trigonal pyramids, and edges with three OCa2Cu3 square pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Cu3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Cu3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Cu3+ atoms to form OCa2Cu3 square pyramids that share corners with two equivalent OCaCu3 trigonal pyramids, edges with four OCa2Cu3 square pyramids, and edges with three OCaCu3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Cu3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and three Cu3+ atoms to form OCa2Cu3 square pyramids that share corners with two equivalent OCaCu3 trigonal pyramids, edges with four OCa2Cu3 square pyramids, and edges with three OCaCu3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCuO3 by Materials Project

CaCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Ca–O bond lengths are 2.69 Å. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.90 Å. O is bonded to four equivalent Ca and two equivalent Cu atoms to form a mixture of distorted edge, corner, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4(CuO2)5 by Materials Project

Ca4Cu5O10 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.42 Å. There are three inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.87 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. In the third Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.95 Å) and one longer (1.96 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cu+2.40+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Cu+2.40+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Cu+2.40+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cu+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CuO2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu3O4 by Materials Project

CaCu3O4 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.42 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form a mixture of corner and edge-sharing OCa2Cu3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Cu3O4)2 by Materials Project

Ca(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.33 Å. Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. O2- is bonded to one Ca2+ and three equivalent Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OCaCu3 trigonal pyramids.

36 MATERIALS SCIENCE↗